![CAS 124991-40-8 2-Propanol, 1-[4-[(3-chlorophenyl)methoxy]phenoxy]-3-methoxy-, (S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/124991-40-8.gif)
CAS RN: 124991-40-8
2-Propanol, 1-[4-[(3-chlorophenyl)methoxy]phenoxy]-3-methoxy-, (S)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250912 | 1mg / 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS124991-40-8
- Purity/Analytical Methods: >99.0%
124991-40-8 / (2S)-1-[4-[(3-chlorophenyl)methoxy]phenoxy]-3-methoxypropan-2-ol
Basic Information
CAS
124991-40-8
Multi CAS
No
Molecular Formula
C17H19ClO4
Molecular Weight
322.800000
Exact Mass
322.097187
SMILES
COC[C@@H](COC1=CC=C(C=C1)OCC2=CC(=CC=C2)Cl)O
InChI
InChI=1S/C17H19ClO4/c1-20-11-15(19)12-22-17-7-5-16(6-8-17)21-10-13-3-2-4-14(18)9-13/h2-9,15,19H,10-12H2,1H3/t15-/m0/s1
InChIKey
OTDRIRFHGNXOBO-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.6
TPSA
47.92
LogP / Solubility
WLOGP
3.31
MLOGP
2.92
XLogP3
3.2
Consensus LogP
3.14
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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